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research article

Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections

Tal, Alexey
•
Bischoff, Thomas  
•
Pasquarello, Alfredo  
March 5, 2024
Proceedings Of The National Academy Of Sciences Of The United States Of America (PNAS)

We demonstrate the importance of addressing the F vertex and thus going beyond the GW approximation for achieving the energy levels of liquid water in manybody perturbation theory. In particular, we consider an effective vertex function in both the polarizability and the self -energy, which does not produce any computational overhead compared with the GW approximation. We yield the band gap, the ionization potential, and the electron affinity in good agreement with experiment and with a hybrid functional description. The achieved electronic structure and dielectric screening further lead to a good description of the optical absorption spectrum, as obtained through the solution of the Bethe-Salpeter equation. In particular, the experimental peak position of the exciton is accurately reproduced.

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Type
research article
DOI
10.1073/pnas.2311472121
Web of Science ID

WOS:001232649800005

Author(s)
Tal, Alexey
Bischoff, Thomas  
Pasquarello, Alfredo  
Date Issued

2024-03-05

Publisher

National Academy of Sciences

Published in
Proceedings Of The National Academy Of Sciences Of The United States Of America (PNAS)
Volume

121

Issue

10

Article Number

e2311472121

Subjects

Water

•

Photoemission

•

Electron Affinity

•

Ionization Potential

•

Many-Body Perturbation Theory

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
FunderGrant Number

Swiss NSF

200020-172524

Available on Infoscience
June 19, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/208647
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